httk.atomistic.models.protostructure.api¶
The geometry-free protostructure interface.
Classes¶
The common interface for standard-setting occupied Wyckoff positions. |
Module Contents¶
- class httk.atomistic.models.protostructure.api.ProtostructureAPI[source]¶
Bases:
abc.ABCThe common interface for standard-setting occupied Wyckoff positions.
Composition and formula derivations from this interface use the standard-setting conventional-cell scale, independently of the setting or transform of a source structure from which a protostructure was recognized.
- property spacegroup: httk.atomistic.symmetry.spacegroup.Spacegroup[source]¶
- Abstractmethod:
Return the standard-setting space group.
- property occupations: tuple[httk.atomistic.models.protostructure.occupation.WyckoffOccupation, Ellipsis][source]¶
- Abstractmethod:
Return the occupied Wyckoff positions in canonical order.
- multiplicities()[source]¶
Return tabulated standard-setting multiplicities for each occupation.
These are deliberately not multiplicities from a source structure’s transform; they define the provenance-independent conventional-cell scale of this value.
- property nsites_conventional: int[source]¶
Return the total number of sites in the standard conventional cell.
- Returns:
The conventional-cell site count.
- Return type:
- property formula: httk.atomistic.models.formula.formula_view.ChemicalFormulaView[source]¶
Return a reduced formula at the standard conventional-cell scale.
- Returns:
The conventional-cell reduced formula view.
- Return type:
httk.atomistic.models.formula.formula_view.ChemicalFormulaView
- property anonymous_formula: httk.atomistic.models.formula.anonymous_view.AnonymousFormulaView[source]¶
Return a reduced anonymous formula at the standard conventional-cell scale.
- Returns:
The conventional-cell anonymous formula view.
- Return type:
httk.atomistic.models.formula.anonymous_view.AnonymousFormulaView